CsNdS14

Alexandria ALEX

Alex-ID: agm005757260 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式

CsNdS14

Alex-ID

agm005757260

元素数

位点数

空间群

Imma (#74)

晶系

orthorhombic

体积

1,035.10

Å³

晶胞参数 a

11.3028

晶胞参数 b

11.3028

晶胞参数 c

11.3028

α 角

126.54

β 角

103.80

γ 角

99.56

组成

元素组成（原子分数）

组成信息

化学式

CsNdS14

2.00 · 6.3%

28.00 · 87.5%

能量与稳定性

凸包上方能量

0.2961

eV/atom

形成能

-0.7054

eV/atom

校正后总能量

-149.4005

原始总能量

-130.8236

电子结构

间接带隙

0.0691

直接带隙

0.1130

费米能级态密度

10.6046

总磁矩

0.0000

μB

其他信息

原型 ID

ABC14_129_spg74

分解产物

NdS2 NdS18 CsS10

计算时间

2023-07-23 16:35:25.870575

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005757260).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005757260
data_agm005757260
_cell_length_a     11.30281
_cell_length_b     11.30281
_cell_length_c     11.30281
_cell_angle_alpha  126.54092
_cell_angle_beta   103.79718
_cell_angle_gamma  99.56216
_cell_volume       1035.09610
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.67303 0.25000 0.42303 1.00000
  Cs2 Cs 0.32697 0.75000 0.57697 1.00000
  Nd1 Nd 0.00000 0.50000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  S1 S 0.69096 0.81876 0.87220 1.00000
  S2 S 0.30904 0.18124 0.12780 1.00000
  S3 S 0.44656 0.31876 0.12780 1.00000
  S4 S 0.55344 0.68124 0.87220 1.00000
  S5 S 0.02443 0.35661 0.66782 1.00000
  S6 S 0.97557 0.64339 0.33218 1.00000
  S7 S 0.18880 0.85661 0.33218 1.00000
  S8 S 0.81120 0.14339 0.66782 1.00000
  S9 S 0.18191 0.36833 0.81359 1.00000
  S10 S 0.81809 0.63167 0.18641 1.00000
  S11 S 0.05474 0.86833 0.18641 1.00000
  S12 S 0.94526 0.13167 0.81359 1.00000
  S13 S 0.68761 0.09617 0.04286 1.00000
  S14 S 0.31239 0.35525 0.40856 1.00000
  S15 S 0.55331 0.59617 0.40856 1.00000
  S16 S 0.44669 0.85525 0.04286 1.00000
  S17 S 0.31239 0.90383 0.95714 1.00000
  S18 S 0.68761 0.64475 0.59144 1.00000
  S19 S 0.44669 0.40383 0.59144 1.00000
  S20 S 0.55331 0.14475 0.95714 1.00000
  S21 S 0.28709 0.72803 0.20905 1.00000
  S22 S 0.71291 0.92196 0.44094 1.00000
  S23 S 0.01898 0.22803 0.44094 1.00000
  S24 S 0.98102 0.42196 0.20905 1.00000
  S25 S 0.71291 0.27197 0.79095 1.00000
  S26 S 0.28709 0.07804 0.55906 1.00000
  S27 S 0.98102 0.77197 0.55906 1.00000
  S28 S 0.01898 0.57804 0.79095 1.00000

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